Evaluation of DNA Force Fields in Implicit Solvation.

ABSTRACT: DNA structural deformations and dynamics are crucial to its interactions in the cell. Theoretical simulations are essential tools to explore the structure, dynamics, and thermodynamics of biomolecules in a systematic way. Molecular mechanics force fields for DNA have benefited from constant improvements during the last decades. Several studies have evaluated and compared available force fields when the solvent is modeled by explicit molecules. On the other hand, few systematic studies have assessed the quality of duplex DNA models when implicit solvation is employed. The interest of an implicit modeling of the solvent consists in the important gain in the simulation performance and conformational sampling speed. In this study, respective influences of the force field and the implicit solva

SUBMITTER: Gaillard T 

PROVIDER: S-EPMC3203201 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature